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Np2AlSiPt6

Alexandria ALEX

Alex-ID: agm004941222 · Space group: R-3m (#166)

Basic Information

Formula
Np2AlSiPt6
Alex-ID
agm004941222
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.88
ų
Cell a
8.1270
Å
Cell b
5.5759
Å
Cell c
5.5773
Å
α angle
59.97
°
β angle
69.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2AlSiPt6
Np
2.00 · 20.0%
Al
1.00 · 10.0%
Si
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.5512
eV/atom
Corrected total energy
-77.0897
eV
Raw total energy
-77.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.3858
Total magnetisation
7.6222
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

NpPt2 NpSiPt3 AlPt

Computed at

2023-01-10 07:00:23.714714

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004941222).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004941222
data_agm004941222
_cell_length_a     8.12704
_cell_length_b     5.57592
_cell_length_c     5.57733
_cell_angle_alpha  59.96865
_cell_angle_beta   69.92871
_cell_angle_gamma  90.00132
_cell_volume       200.88349
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.39577 0.79845 0.40284 1.00000
  Np2 Np 0.60423 0.20155 0.59716 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.23721 0.74306 0.00997 1.00000
  Pt2 Pt 0.76281 0.75353 0.98980 1.00000
  Pt3 Pt 0.23750 0.24665 0.50631 1.00000
  Pt4 Pt 0.76279 0.25694 0.99003 1.00000
  Pt5 Pt 0.23719 0.24647 0.01020 1.00000
  Pt6 Pt 0.76250 0.75335 0.49369 1.00000
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